4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid

C17H21N3O6 — CID 150101350

IUPAC4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)CC(C(=O)O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C17H21N3O6/c1-3-19(4-2)16(21)9-13(17(22)23)15-10-14(18-26-15)11-6-5-7-12(8-11)20(24)25/h5-8,13,15H,3-4,9-10H2,1-2H3,(H,22,23)
InChIKeyDVHXSBHHXODPCA-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.05
Rot. Bonds8

About 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid

4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid (PubChem CID 150101350) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid
PubChem CID150101350
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)CC(C(=O)O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C17H21N3O6/c1-3-19(4-2)16(21)9-13(17(22)23)15-10-14(18-26-15)11-6-5-7-12(8-11)20(24)25/h5-8,13,15H,3-4,9-10H2,1-2H3,(H,22,23)
InChIKeyDVHXSBHHXODPCA-UHFFFAOYSA-N
XLogP2.05
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid
CID 25102773
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
CID 18753375
sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite
CID 172933012
N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
CID 24747815
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
(1R)-1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668474
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 24712066
N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
CID 42601285
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 42815934

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid (CID 150101350) is 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid is CCN(CC)C(=O)CC(C(=O)O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid?
The InChIKey is DVHXSBHHXODPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-3-19(4-2)16(21)9-13(17(22)23)15-10-14(18-26-15)11-6-5-7-12(8-11)20(24)25/h5-8,13,15H,3-4,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid?
4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid has a molecular weight of 363.37 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 150101350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).